CID 16751746

C17H15BF4MoO+2 — CID 16751746

IUPAC—
SMILESF[B-](F)(F)F.[C-]#[O+].[CH2-]C[C]1[CH][CH][CH][CH]1.[CH]1[CH][C]2C=CC=C[C]2[CH]1.[Mo+4]
InChIInChI=1S/C9H7.C7H8.CO.BF4.Mo/c1-2-5-9-7-3-6-8(9)4-1;1-2-7-5-3-4-6-7;1-2;2-1(3,4)5;/h1-7H;3-6H,1-2H2;;;/q;-1;;-1;+4
InChIKeyNEJDECPLIZRXNC-UHFFFAOYSA-N
MW418.05 g/mol
LogP4.76
Rot. Bonds1

About CID 16751746

CID 16751746 (PubChem CID 16751746) has the molecular formula C17H15BF4MoO+2 and a molecular weight of 418.05 g/mol.

Molecular Properties

Compound NameCID 16751746
PubChem CID16751746
Molecular FormulaC17H15BF4MoO+2
Molecular Weight418.05 g/mol
Exact Mass420.02
IUPAC Name—
SMILESF[B-](F)(F)F.[C-]#[O+].[CH2-]C[C]1[CH][CH][CH][CH]1.[CH]1[CH][C]2C=CC=C[C]2[CH]1.[Mo+4]
InChIInChI=1S/C9H7.C7H8.CO.BF4.Mo/c1-2-5-9-7-3-6-8(9)4-1;1-2-7-5-3-4-6-7;1-2;2-1(3,4)5;/h1-7H;3-6H,1-2H2;;;/q;-1;;-1;+4
InChIKeyNEJDECPLIZRXNC-UHFFFAOYSA-N
XLogP4.76
TPSA19.90 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.05
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 16751746?
The IUPAC name of CID 16751746 (CID 16751746) is not available.
What is the SMILES notation for CID 16751746?
The canonical SMILES for CID 16751746 is F[B-](F)(F)F.[C-]#[O+].[CH2-]C[C]1[CH][CH][CH][CH]1.[CH]1[CH][C]2C=CC=C[C]2[CH]1.[Mo+4].
What is the InChIKey of CID 16751746?
The InChIKey is NEJDECPLIZRXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.C7H8.CO.BF4.Mo/c1-2-5-9-7-3-6-8(9)4-1;1-2-7-5-3-4-6-7;1-2;2-1(3,4)5;/h1-7H;3-6H,1-2H2;;;/q;-1;;-1;+4.
What are the key properties of CID 16751746?
CID 16751746 has a molecular weight of 418.05 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16751746 is sourced from PubChem (CID 16751746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).